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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KAgO by Materials Project

KAgO crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.73 Å) and two longer (2.79 Å) K–O bond lengths. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.09 Å. O2- is bonded to four equivalent K1+ and two equivalent Ag1+ atoms to form a mixture of corner and edge-sharing OK4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAgO3 by Materials Project

KAgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent O atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent AgO6 octahedra. All K–O bond lengths are 2.96 Å. Ag is bonded to six equivalent O atoms to form AgO6 octahedra that share corners with six equivalent AgO6 octahedra and faces with eight equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–O bond lengths are 2.10 Å. O is bonded to four equivalent K and two equivalent Ag atoms to form a mixture of distorted corner, edge, and face-sharing OK4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAgO2 by Materials Project

KAgO2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.89 Å. Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.05 Å. O2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Ag3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAgO2 by Materials Project

KAgO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are two shorter (2.70 Å) and four longer (2.88 Å) K–O bond lengths. Ag3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Ag–O bond lengths. O2- is bonded to three equivalent K1+ and two equivalent Ag3+ atoms to form a mixture of distorted edge, face, and corner-sharing OK3Ag2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAgO2 by Materials Project

KAgO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.00 Å. Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.04 Å. O2- is bonded to three equivalent K1+ and two equivalent Ag3+ atoms to form a mixture of distorted corner, edge, and face-sharing OK3Ag2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAgO by Materials Project

KAgO is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Ag1+ and four equivalent O2- atoms to form distorted KAg6O4 tetrahedra that share corners with four equivalent AgK6O4 tetrahedra, corners with six equivalent KAg6O4 tetrahedra, edges with six equivalent AgK6O4 tetrahedra, and faces with twelve equivalent KAg6O4 tetrahedra. All K–Ag bond lengths are 3.07 Å. All K–O bond lengths are 2.66 Å. Ag1+ is bonded to six equivalent K1+ and four equivalent O2- atoms to form distorted AgK6O4 tetrahedra that share corners with four equivalent KAg6O4 tetrahedra, corners with six equivalent AgK6O4 tetrahedra, edges with six equivalent KAg6O4 tetrahedra, and faces with twelve equivalent AgK6O4 tetrahedra. All Ag–O bond lengths are 2.66 Å. O2- is bonded in a body-centered cubic geometry to four equivalent K1+ and four equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗